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{
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{
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"structure_string": "Mn4 Te3 Se1\n1.0\n2.065860 -3.578174 0.000000\n2.065860 3.578174 0.000000\n0.000000 0.000000 11.901783\nMn Te Se\n4 3 1\ndirect\n0.000000 0.000000 0.115003 Mn\n0.000000 0.000000 0.625656 Mn\n0.000000 0.000000 0.374344 Mn\n0.000000 0.000000 0.884997 Mn\n0.666667 0.333333 0.500000 Te\n0.333333 0.666667 0.247889 Te\n0.333333 0.666667 0.752111 Te\n0.666667 0.333333 0.000000 Se\n",
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{
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{
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"structure_string": "Fe2 Cu1 Ni1 Pt4\n1.0\n2.719927 0.000000 0.000000\n0.000000 2.719927 0.000000\n0.000000 0.000000 14.886987\nFe Cu Ni Pt\n2 1 1 4\ndirect\n0.000000 0.000000 0.498876 Fe\n0.000000 0.000000 0.750639 Fe\n0.000000 0.000000 0.001642 Cu\n0.000000 0.000000 0.248539 Ni\n0.500000 0.500000 0.127822 Pt\n0.500000 0.500000 0.373683 Pt\n0.500000 0.500000 0.624501 Pt\n0.500000 0.500000 0.874299 Pt\n",
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"formula_full": "Fe2 Cu1 Ni1 Pt4",
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"formula_anonymous": "ABC2D4",
"energy": -52.46041292,
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},
{
"id": "mp-1180426",
"created_at": "2022-09-04T14:47:54.898556Z",
"structure_string": "Na4 Ge2 S6 O14\n1.0\n6.826531 0.000000 0.000000\n0.519914 7.291080 0.000000\n1.002855 3.197291 9.054667\nNa Ge S O\n4 2 6 14\ndirect\n0.209388 0.387962 0.561282 Na\n0.790612 0.612038 0.438718 Na\n0.528624 0.425741 0.789027 Na\n0.471376 0.574259 0.210973 Na\n0.100786 0.016567 0.129450 Ge\n0.899214 0.983433 0.870550 Ge\n0.973616 0.415920 0.099547 S\n0.026384 0.584080 0.900453 S\n0.214589 0.944393 0.425921 S\n0.785411 0.055607 0.574079 S\n0.255108 0.999305 0.890728 S\n0.744892 0.000695 0.109272 S\n0.178794 0.743155 0.173329 O\n0.821206 0.256845 0.826671 O\n0.040268 0.817096 0.468479 O\n0.959732 0.182904 0.531521 O\n0.483510 0.410269 0.041193 O\n0.516490 0.589731 0.958807 O\n0.412329 0.627745 0.576195 O\n0.587671 0.372255 0.423805 O\n0.338031 0.187222 0.777856 O\n0.661969 0.812778 0.222144 O\n0.086841 0.575268 0.268812 O\n0.913159 0.424732 0.731188 O\n0.604108 0.166943 0.471292 O\n0.395892 0.833057 0.528708 O\n",
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"formula_full": "Na4 Ge2 S6 O14",
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"updated_at": "2021-11-28T01:38:38.278000Z",
"spacegroup": 2
},
{
"id": "mp-1247219",
"created_at": "2022-09-04T14:47:54.901192Z",
"structure_string": "Co4 C6 N12\n1.0\n9.623960 -0.262956 -0.161663\n1.584537 5.033993 -0.000019\n-25.702841 8.090470 4.979325\nCo C N\n4 6 12\ndirect\n0.000045 0.999972 0.164874 Co\n0.999965 0.000025 0.664847 Co\n0.999957 0.000027 0.835146 Co\n0.000036 0.999975 0.335170 Co\n0.964432 0.678516 0.071486 C\n-0.000004 0.678531 0.750005 C\n0.035570 0.642961 0.428530 C\n0.964393 0.357062 0.571474 C\n0.035597 0.321480 0.928541 C\n0.000009 0.321455 0.250014 C\n0.871742 0.755871 0.084955 N\n0.139360 0.616533 0.840826 N\n0.988972 0.627577 0.457365 N\n0.871751 0.372390 0.584956 N\n0.988939 0.383470 0.957351 N\n0.139377 0.244122 0.340830 N\n0.128249 0.244125 0.915062 N\n0.860617 0.383486 0.159186 N\n0.011068 0.372404 0.542668 N\n0.128260 0.627595 0.415065 N\n0.011028 0.616548 0.042655 N\n0.860643 0.755875 0.659193 N\n",
"nsites": 22,
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"elements": [
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"C",
"N"
],
"chemical_system": "C-Co-N",
"density": 3.5866692221166794,
"density_atomic": 0.09985500724943773,
"volume": 220.31944722655737,
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"formula_full": "Co4 C6 N12",
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"formula_anonymous": "A2B3C6",
"energy": -182.02084789,
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},
{
"id": "mp-530303",
"created_at": "2022-09-04T14:47:54.903763Z",
"structure_string": "Mg8 Ga16 O32\n1.0\n2.989172 5.127635 0.000000\n-2.989172 5.127635 0.000000\n0.000000 3.373906 19.360927\nMg Ga O\n8 16 32\ndirect\n0.005742 0.005742 0.998780 Mg\n0.254911 0.254911 0.252327 Mg\n0.783327 0.783327 0.156553 Mg\n0.031657 0.031657 0.407577 Mg\n0.281280 0.281280 0.656373 Mg\n0.155776 0.155776 0.531795 Mg\n0.532786 0.532786 0.905298 Mg\n0.405982 0.405982 0.781382 Mg\n0.305821 0.305821 0.061575 Ga\n0.555560 0.555560 0.311615 Ga\n0.507173 0.507173 0.499705 Ga\n0.657229 0.657229 0.027978 Ga\n0.785067 0.271995 0.156664 Ga\n0.271995 0.785067 0.156664 Ga\n0.758020 0.758020 0.746327 Ga\n0.906694 0.906694 0.278423 Ga\n0.804652 0.804652 0.565329 Ga\n0.032599 0.526325 0.408022 Ga\n0.526325 0.032599 0.408022 Ga\n0.054942 0.054942 0.814722 Ga\n0.281441 0.780916 0.656517 Ga\n0.780916 0.281441 0.656517 Ga\n0.533665 0.027002 0.905352 Ga\n0.027002 0.533665 0.905352 Ga\n0.946400 0.473889 0.094545 O\n0.591377 0.591377 0.213246 O\n0.473889 0.946400 0.094545 O\n0.475200 0.475200 0.094883 O\n0.195908 0.724372 0.344611 O\n0.084473 0.084473 0.216747 O\n0.840217 0.840217 0.464392 O\n0.724372 0.195908 0.344611 O\n0.087807 0.623465 0.217545 O\n0.972487 0.972487 0.100657 O\n0.725446 0.725446 0.344723 O\n0.623465 0.087807 0.217545 O\n0.341920 0.341920 0.466930 O\n0.450235 0.968839 0.596813 O\n0.091105 0.091105 0.715072 O\n0.968839 0.450235 0.596813 O\n0.344153 0.858427 0.466842 O\n0.221741 0.221741 0.355003 O\n0.972435 0.972435 0.596921 O\n0.858427 0.344153 0.466842 O\n0.589570 0.589570 0.715328 O\n0.701018 0.217879 0.847041 O\n0.342011 0.342011 0.963986 O\n0.593566 0.113219 0.715476 O\n0.217879 0.701018 0.847041 O\n0.471356 0.471356 0.598471 O\n0.221770 0.221770 0.847453 O\n0.113219 0.593566 0.715476 O\n0.832418 0.832418 0.965053 O\n0.836909 0.378084 0.966004 O\n0.721739 0.721739 0.844511 O\n0.378084 0.836909 0.966004 O\n",
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{
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"created_at": "2022-09-04T14:47:54.907362Z",
"structure_string": "Mg30 Nb1 Cd1 O32\n1.0\n8.590865 0.000000 0.000000\n0.000000 8.590865 0.000000\n0.000000 0.000000 8.587230\nMg Nb Cd O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249616 0.249616 0.000000 Mg\n0.750384 0.249616 0.000000 Mg\n0.249616 0.750384 0.000000 Mg\n0.750384 0.750384 0.000000 Mg\n0.250028 0.250028 0.500000 Mg\n0.749972 0.250028 0.500000 Mg\n0.250028 0.749972 0.500000 Mg\n0.749972 0.749972 0.500000 Mg\n0.251812 0.000000 0.251766 Mg\n0.748188 0.000000 0.251766 Mg\n0.247811 0.500000 0.252270 Mg\n0.752189 0.500000 0.252270 Mg\n0.251812 0.000000 0.748234 Mg\n0.748188 0.000000 0.748234 Mg\n0.247811 0.500000 0.747730 Mg\n0.752189 0.500000 0.747730 Mg\n0.000000 0.251812 0.251766 Mg\n0.500000 0.247811 0.252270 Mg\n0.000000 0.748188 0.251766 Mg\n0.500000 0.752189 0.252270 Mg\n0.000000 0.251812 0.748234 Mg\n0.500000 0.247811 0.747730 Mg\n0.000000 0.748188 0.748234 Mg\n0.500000 0.752189 0.747730 Mg\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.262223 O\n0.500000 0.000000 0.253196 O\n0.000000 0.500000 0.253196 O\n0.500000 0.500000 0.264139 O\n0.000000 0.000000 0.737777 O\n0.500000 0.000000 0.746804 O\n0.000000 0.500000 0.746804 O\n0.500000 0.500000 0.735861 O\n0.250164 0.250164 0.249383 O\n0.749836 0.250164 0.249383 O\n0.250164 0.749836 0.249383 O\n0.749836 0.749836 0.249383 O\n0.250164 0.250164 0.750617 O\n0.749836 0.250164 0.750617 O\n0.250164 0.749836 0.750617 O\n0.749836 0.749836 0.750617 O\n0.260875 0.000000 0.000000 O\n0.739125 0.000000 0.000000 O\n0.237333 0.500000 0.000000 O\n0.762667 0.500000 0.000000 O\n0.250959 0.000000 0.500000 O\n0.749041 0.000000 0.500000 O\n0.248469 0.500000 0.500000 O\n0.751531 0.500000 0.500000 O\n0.000000 0.260875 0.000000 O\n0.500000 0.237333 0.000000 O\n0.000000 0.739125 0.000000 O\n0.500000 0.762667 0.000000 O\n0.000000 0.250959 0.500000 O\n0.500000 0.248469 0.500000 O\n0.000000 0.749041 0.500000 O\n0.500000 0.751531 0.500000 O\n",
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{
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"structure_string": "Ti2 Zn2 Fe2 P6 O24\n1.0\n7.388981 -4.309158 0.000000\n7.388981 4.309158 0.000000\n4.875936 0.000000 7.027882\nTi Zn Fe P O\n2 2 2 6 24\ndirect\n0.144665 0.144665 0.144665 Ti\n0.644665 0.644665 0.644665 Ti\n0.997551 0.997551 0.997551 Zn\n0.497551 0.497551 0.497551 Zn\n0.355203 0.355203 0.355203 Fe\n0.855203 0.855203 0.855203 Fe\n0.455280 0.045582 0.751936 P\n0.751936 0.455280 0.045582 P\n0.045582 0.751936 0.455280 P\n0.955280 0.251936 0.545582 P\n0.251936 0.545582 0.955280 P\n0.545582 0.955280 0.251936 P\n0.503799 0.110036 0.319036 O\n0.110036 0.319036 0.503799 O\n0.258323 0.055032 0.914406 O\n0.319036 0.503799 0.110036 O\n0.610036 0.003799 0.819036 O\n0.438267 0.240245 0.589800 O\n0.914406 0.258323 0.055032 O\n0.589800 0.438267 0.240245 O\n0.002526 0.188146 0.380167 O\n0.240245 0.589800 0.438267 O\n0.938267 0.089800 0.740245 O\n0.188146 0.380167 0.002526 O\n0.819036 0.610036 0.003799 O\n0.055032 0.914406 0.258323 O\n0.758323 0.414406 0.555032 O\n0.003799 0.819036 0.610036 O\n0.414406 0.555032 0.758323 O\n0.089800 0.740245 0.938267 O\n0.555032 0.758323 0.414406 O\n0.380167 0.002526 0.188146 O\n0.688146 0.502526 0.880167 O\n0.740245 0.938267 0.089800 O\n0.880167 0.688146 0.502526 O\n0.502526 0.880167 0.688146 O\n",
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{
"id": "mp-1308103",
"created_at": "2022-09-04T14:47:54.951918Z",
"structure_string": "Li6 Mn2 V6 O16\n1.0\n-2.897639 5.227629 0.001084\n-2.908411 -1.612038 9.825149\n3.062545 5.117446 -0.082264\nLi Mn V O\n6 2 6 16\ndirect\n0.496415 0.000318 0.500694 Li\n0.999989 0.499366 0.503157 Li\n0.997093 0.000240 0.500118 Li\n0.503323 0.500085 0.495498 Li\n0.747729 0.251626 0.505443 Li\n0.252504 0.748638 0.495068 Li\n0.752543 0.749635 0.496554 Mn\n0.246958 0.250392 0.503674 Mn\n0.004250 0.500178 0.999935 V\n0.752161 0.751692 0.996505 V\n0.748264 0.248897 0.002656 V\n0.499342 0.999894 0.999762 V\n0.248136 0.248927 0.003523 V\n0.251914 0.750210 0.997361 V\n0.888334 0.371128 0.227193 O\n0.385549 0.871745 0.223503 O\n0.608329 0.128171 0.775774 O\n0.116347 0.628865 0.772749 O\n0.870693 0.859267 0.256650 O\n0.373747 0.359039 0.263771 O\n0.099035 0.637267 0.254893 O\n0.589517 0.131664 0.258500 O\n0.651729 0.635066 0.251999 O\n0.142326 0.139110 0.260454 O\n0.854528 0.865080 0.738442 O\n0.353037 0.360784 0.747227 O\n0.407166 0.864728 0.740989 O\n0.903385 0.366420 0.748288 O\n0.632864 0.641399 0.737810 O\n0.122817 0.140163 0.741756 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.9298140372028665,
"density_atomic": 0.09955344041714018,
"volume": 301.34568804751103,
"volume_molar": 6.049153836137203,
"formula_full": "Li6 Mn2 V6 O16",
"formula_reduced": "Li3MnV3O8",
"formula_anonymous": "AB3C3D8",
"energy": -234.59062005,
"energy_per_atom": -7.819687335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.06262005,
"band_gap": 0.3901000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9998703,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:03.085000Z",
"spacegroup": 2
},
{
"id": "mp-1216919",
"created_at": "2022-09-04T14:47:55.280460Z",
"structure_string": "U2 Ga2 Au2\n1.0\n4.861376 0.000000 0.000000\n2.430688 -2.866391 4.240582\n-2.430688 -2.897554 -4.215641\nU Ga Au\n2 2 2\ndirect\n0.501659 0.736306 0.739623 U\n0.498341 0.263694 0.260377 U\n0.839064 0.157710 0.835838 Ga\n0.160936 0.842291 0.164162 Ga\n0.174265 0.324348 0.672879 Au\n0.825735 0.675652 0.327121 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Ga",
"Au"
],
"chemical_system": "Au-Ga-U",
"density": 14.148027691121957,
"density_atomic": 0.05064293332229551,
"volume": 118.47654956744982,
"volume_molar": 11.891374304238331,
"formula_full": "U2 Ga2 Au2",
"formula_reduced": "UGaAu",
"formula_anonymous": "ABC",
"energy": -37.04692953,
"energy_per_atom": -6.174488255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.04692953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9325885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.068000Z",
"spacegroup": 71
},
{
"id": "mp-686004",
"created_at": "2022-09-04T14:47:54.907132Z",
"structure_string": "Li12 Sc4 Cl24\n1.0\n5.496007 3.191935 0.000000\n-5.496007 3.191935 0.000000\n0.000000 2.265727 24.165738\nLi Sc Cl\n12 4 24\ndirect\n0.083053 0.166946 0.624993 Li\n0.833054 0.916947 0.375007 Li\n0.583234 0.664550 0.124992 Li\n0.416652 0.833353 0.624998 Li\n0.335450 0.416766 0.875008 Li\n0.706678 0.792084 0.750004 Li\n0.166647 0.583348 0.375002 Li\n0.624559 0.375441 0.000000 Li\n0.457067 0.542933 0.500000 Li\n0.916695 0.335742 0.125065 Li\n0.207916 0.293322 0.249996 Li\n0.664258 0.083305 0.874935 Li\n0.751855 0.498169 0.625012 Sc\n0.501831 0.248145 0.374988 Sc\n0.247802 0.996048 0.124993 Sc\n0.003952 0.752198 0.875007 Sc\n0.417697 0.490517 0.684424 Cl\n0.698388 0.457345 0.816625 Cl\n0.167814 0.240592 0.434438 Cl\n0.008376 0.084563 0.816124 Cl\n0.444857 0.204567 0.567241 Cl\n0.915437 0.991624 0.183876 Cl\n0.759408 0.832186 0.565562 Cl\n0.730517 0.150429 0.682806 Cl\n0.194678 0.954468 0.317248 Cl\n0.045532 0.805322 0.682752 Cl\n0.658283 0.721466 0.934424 Cl\n0.509483 0.582303 0.315576 Cl\n0.480511 0.900509 0.432786 Cl\n0.348622 0.767456 0.817180 Cl\n0.939594 0.690631 0.068261 Cl\n0.795433 0.555143 0.432759 Cl\n0.278534 0.341717 0.065576 Cl\n0.232544 0.651378 0.182820 Cl\n0.099491 0.519489 0.567214 Cl\n0.542655 0.301612 0.183375 Cl\n0.970751 0.405250 0.933871 Cl\n0.849571 0.269483 0.317194 Cl\n0.309369 0.060406 0.931739 Cl\n0.594750 0.029249 0.066129 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Sc",
"Cl"
],
"chemical_system": "Cl-Li-Sc",
"density": 2.1817154064214686,
"density_atomic": 0.047176814945334516,
"volume": 847.8741103304546,
"volume_molar": 12.765043097924421,
"formula_full": "Li12 Sc4 Cl24",
"formula_reduced": "Li3ScCl6",
"formula_anonymous": "AB3C6",
"energy": -184.65713226,
"energy_per_atom": -4.6164283065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.92113226,
"band_gap": 3.6981,
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"is_magnetic": false,
"total_magnetization": 0.0002148,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.532000Z",
"spacegroup": 5
}
]
}